============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. TRP 1 1.040 9.245 -9.352 1.648 -99.200 -91.000 TRP6 1 1.020 10.365 -7.578 2.747 -99.200 -91.000 TRP 5 1.040 4.809 -6.620 -7.478 -99.200 -91.000 TRP6 5 1.020 2.649 -5.686 -7.263 -99.200 -91.000 TYR 6 0.840 4.229 -7.082 -3.878 -99.200 -91.000 PHE 20 1.000 -14.021 2.995 -3.827 -99.200 -91.000 PHE 23 1.000 -4.425 -0.135 7.170 -99.200 -91.000 TYR 24 0.840 1.503 5.244 1.646 -99.200 -91.000 PHE 25 1.000 5.986 -2.270 3.990 -99.200 -91.000 TRP 27 1.040 12.203 2.291 -0.366 -99.200 -91.000 TRP6 27 1.020 13.291 0.251 0.102 -99.200 -91.000 PHE 35 1.000 -3.182 5.606 -0.517 -99.200 -91.000 PHE 37 1.000 -7.347 2.480 -5.874 -99.200 -91.000 PHE 47 1.000 -0.336 -3.002 -0.034 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bf0A2 TRP 1 H 0.17 0.00 0.12 -0.55 7.97 7.71 1bf0A2 TRP 1 HA -0.02 -0.08 0.16 -0.75 4.62 3.94 1bf0A2 TRP 1 HB2 -0.05 -0.09 -0.02 -0.04 3.23 3.03 1bf0A2 TRP 1 HB3 -0.04 0.08 -0.23 -0.04 3.23 3.00 1bf0A2 TRP 1 HD1 -0.08 -0.02 -0.08 -0.04 7.22 7.00 1bf0A2 TRP 1 HE1 -0.11 0.34 0.12 -0.04 10.20 10.51 1bf0A2 TRP 1 HE3 -0.01 0.05 -0.39 -0.04 7.59 7.20 1bf0A2 TRP 1 HZ2 -0.10 -0.12 -0.02 -0.04 7.44 7.16 1bf0A2 TRP 1 HZ3 0.05 0.00 -0.08 -0.04 7.13 7.05 1bf0A2 TRP 1 HH2 0.09 -0.01 -0.01 -0.04 7.19 7.22 1bf0A2 GLN 2 H -0.89 0.45 0.13 -0.55 8.47 7.62 1bf0A2 GLN 2 HA -0.81 0.15 0.52 -0.75 4.36 3.47 1bf0A2 GLN 2 HB2 -0.30 -0.06 -0.02 -0.04 2.15 1.73 1bf0A2 GLN 2 HB3 -0.29 0.06 0.00 -0.04 2.02 1.74 1bf0A2 GLN 2 HG2 -0.15 0.05 0.03 -0.04 2.40 2.29 1bf0A2 GLN 2 HG3 -0.14 -0.03 -0.38 -0.04 2.39 1.79 1bf0A2 GLN 2 HE21 -0.10 0.04 -0.02 -0.04 6.97 6.85 1bf0A2 GLN 2 HE22 -0.07 -0.03 -0.03 -0.04 7.69 7.53 1bf0A2 PRO 3 HA -0.46 0.06 0.18 -0.51 4.44 3.71 1bf0A2 PRO 3 HB2 0.03 0.02 0.02 -0.04 2.28 2.30 1bf0A2 PRO 3 HB3 0.34 0.04 0.05 -0.04 2.02 2.41 1bf0A2 PRO 3 HG2 -0.07 0.03 0.14 -0.04 2.03 2.09 1bf0A2 PRO 3 HG3 0.26 0.06 0.07 -0.04 2.03 2.38 1bf0A2 PRO 3 HD2 -0.36 0.09 0.17 -0.04 3.68 3.54 1bf0A2 PRO 3 HD3 -0.91 0.17 0.11 -0.04 3.65 2.98 1bf0A2 PRO 4 HA -0.06 0.16 0.57 -0.51 4.44 4.60 1bf0A2 PRO 4 HB2 -0.09 -0.19 0.27 -0.04 2.28 2.23 1bf0A2 PRO 4 HB3 0.03 0.05 0.16 -0.04 2.02 2.23 1bf0A2 PRO 4 HG2 0.18 0.03 0.14 -0.04 2.03 2.34 1bf0A2 PRO 4 HG3 -0.08 0.11 0.10 -0.04 2.03 2.12 1bf0A2 PRO 4 HD2 0.40 0.08 0.22 -0.04 3.68 4.33 1bf0A2 PRO 4 HD3 -0.32 0.33 0.31 -0.04 3.65 3.93 1bf0A2 TRP 5 H -0.25 0.09 0.14 -0.55 7.97 7.40 1bf0A2 TRP 5 HA -0.20 0.19 0.57 -0.75 4.62 4.42 1bf0A2 TRP 5 HB2 -0.24 0.04 -0.06 -0.04 3.23 2.93 1bf0A2 TRP 5 HB3 -0.26 0.06 0.06 -0.04 3.23 3.05 1bf0A2 TRP 5 HD1 -0.33 0.01 0.08 -0.04 7.22 6.93 1bf0A2 TRP 5 HE1 -0.05 0.03 0.06 -0.04 10.20 10.19 1bf0A2 TRP 5 HE3 -0.05 -0.01 -0.06 -0.04 7.59 7.43 1bf0A2 TRP 5 HZ2 0.17 0.01 0.04 -0.04 7.44 7.62 1bf0A2 TRP 5 HZ3 0.19 0.06 -0.11 -0.04 7.13 7.23 1bf0A2 TRP 5 HH2 0.17 0.03 0.04 -0.04 7.19 7.40 1bf0A2 TYR 6 H -0.98 0.10 0.10 -0.55 8.29 6.96 1bf0A2 TYR 6 HA 0.40 0.06 0.33 -0.75 4.56 4.59 1bf0A2 TYR 6 HB2 -0.10 0.01 -0.04 -0.04 3.06 2.89 1bf0A2 TYR 6 HB3 0.10 0.07 0.07 -0.04 2.98 3.17 1bf0A2 TYR 6 HD2 -0.95 0.06 0.03 -0.04 7.15 6.25 1bf0A2 TYR 6 HE2 -0.96 0.06 0.12 -0.04 6.85 6.03 1bf0A2 CYS 7 H 0.27 0.09 -0.20 -0.55 8.50 8.12 1bf0A2 CYS 7 HA 0.42 0.03 0.22 -0.75 4.58 4.49 1bf0A2 CYS 7 HB2 0.32 0.07 -0.08 -0.04 2.97 3.24 1bf0A2 CYS 7 HB3 0.41 0.03 -0.03 -0.04 2.97 3.34 1bf0A2 LYS 8 H 0.06 0.25 -0.16 -0.55 8.42 8.02 1bf0A2 LYS 8 HA -0.16 -0.00 0.52 -0.75 4.32 3.92 1bf0A2 LYS 8 HB2 -0.19 0.18 0.06 -0.04 1.87 1.88 1bf0A2 LYS 8 HB3 -0.37 -0.05 0.06 -0.04 1.79 1.39 1bf0A2 LYS 8 HG2 -1.73 -0.04 -0.01 -0.04 1.46 -0.36 1bf0A2 LYS 8 HG3 -0.69 -0.12 -0.10 -0.04 1.46 0.52 1bf0A2 LYS 8 HD2 -0.31 0.26 -0.01 -0.04 1.69 1.59 1bf0A2 LYS 8 HD3 -0.43 -0.05 0.02 -0.04 1.68 1.18 1bf0A2 LYS 8 HE2 -0.76 -0.05 -0.00 -0.04 2.99 2.14 1bf0A2 LYS 8 HE3 -0.34 0.08 0.04 -0.04 2.99 2.73 1bf0A2 GLU 9 H 0.17 0.20 -0.25 -0.55 8.60 8.17 1bf0A2 GLU 9 HA 0.05 0.03 0.36 -0.75 4.29 3.99 1bf0A2 GLU 9 HB2 0.23 0.00 -0.25 -0.04 2.09 2.03 1bf0A2 GLU 9 HB3 0.30 0.12 0.01 -0.04 1.99 2.38 1bf0A2 GLU 9 HG2 0.05 0.06 -0.01 -0.04 2.34 2.40 1bf0A2 GLU 9 HG3 0.12 -0.07 -0.10 -0.04 2.34 2.24 1bf0A2 PRO 10 HA 0.03 0.05 0.19 -0.51 4.44 4.19 1bf0A2 PRO 10 HB2 0.01 -0.04 0.05 -0.04 2.28 2.25 1bf0A2 PRO 10 HB3 0.00 0.05 0.03 -0.04 2.02 2.06 1bf0A2 PRO 10 HG2 -0.00 0.01 0.08 -0.04 2.03 2.08 1bf0A2 PRO 10 HG3 0.01 0.10 0.10 -0.04 2.03 2.20 1bf0A2 PRO 10 HD2 0.01 0.02 0.18 -0.04 3.68 3.85 1bf0A2 PRO 10 HD3 0.01 0.17 0.26 -0.04 3.65 4.05 1bf0A2 VAL 11 H -0.07 0.13 0.16 -0.55 8.24 7.91 1bf0A2 VAL 11 HA -0.27 0.03 0.58 -0.75 4.13 3.72 1bf0A2 VAL 11 HB -0.58 0.10 0.11 -0.04 2.12 1.71 1bf0A2 VAL 11 HG13 -0.28 -0.01 0.08 -0.04 0.97 0.73 1bf0A2 VAL 11 HG23 -1.62 -0.01 -0.09 -0.04 0.95 -0.81 1bf0A2 ARG 12 H -0.02 0.21 0.17 -0.55 8.46 8.26 1bf0A2 ARG 12 HA 0.04 0.12 0.68 -0.75 4.34 4.43 1bf0A2 ARG 12 HB2 0.08 -0.09 0.04 -0.04 1.90 1.89 1bf0A2 ARG 12 HB3 0.10 0.06 -0.20 -0.04 1.80 1.72 1bf0A2 ARG 12 HG2 0.01 0.20 -0.23 -0.04 1.67 1.61 1bf0A2 ARG 12 HG3 0.03 0.01 -0.17 -0.04 1.67 1.50 1bf0A2 ARG 12 HD2 0.02 -0.00 -0.01 -0.04 3.22 3.19 1bf0A2 ARG 12 HD3 0.04 0.19 -0.01 -0.04 3.22 3.40 1bf0A2 ILE 13 H 0.13 0.16 0.09 -0.55 8.25 8.08 1bf0A2 ILE 13 HA 0.26 0.17 0.79 -0.75 4.18 4.64 1bf0A2 ILE 13 HB 0.20 -0.01 0.05 -0.04 1.89 2.09 1bf0A2 ILE 13 HG12 -0.03 -0.09 -0.12 -0.04 1.49 1.20 1bf0A2 ILE 13 HG13 -0.05 0.29 0.10 -0.04 1.21 1.51 1bf0A2 ILE 13 HG23 0.04 0.07 0.01 -0.04 0.93 1.00 1bf0A2 ILE 13 HD13 -0.01 -0.02 -0.07 -0.04 0.88 0.73 1bf0A2 GLY 14 H 0.05 0.07 0.02 -0.55 8.43 8.03 1bf0A2 GLY 14 HA2 0.00 0.08 0.33 -0.51 4.01 3.91 1bf0A2 GLY 14 HA3 -0.04 0.09 0.59 -0.51 4.01 4.14 1bf0A2 SER 15 H -0.06 0.32 0.00 -0.55 8.46 8.18 1bf0A2 SER 15 HA -0.08 0.04 0.36 -0.75 4.49 4.06 1bf0A2 SER 15 HB2 -0.03 -0.05 0.00 -0.04 3.95 3.84 1bf0A2 SER 15 HB3 -0.04 0.03 0.09 -0.04 3.93 3.96 1bf0A2 CYS 16 H -0.12 0.08 0.06 -0.55 8.50 7.97 1bf0A2 CYS 16 HA -0.05 0.21 0.89 -0.75 4.58 4.87 1bf0A2 CYS 16 HB2 -0.07 0.02 0.00 -0.04 2.97 2.88 1bf0A2 CYS 16 HB3 -0.09 -0.01 0.12 -0.04 2.97 2.95 1bf0A2 LYS 17 H -0.13 0.18 0.23 -0.55 8.42 8.14 1bf0A2 LYS 17 HA -0.06 0.15 0.76 -0.75 4.32 4.42 1bf0A2 LYS 17 HB2 -0.10 0.13 0.30 -0.04 1.87 2.16 1bf0A2 LYS 17 HB3 0.05 -0.01 0.06 -0.04 1.79 1.85 1bf0A2 LYS 17 HG2 0.02 -0.10 0.03 -0.04 1.46 1.37 1bf0A2 LYS 17 HG3 0.21 0.00 0.07 -0.04 1.46 1.69 1bf0A2 LYS 17 HD2 0.02 0.06 -0.04 -0.04 1.69 1.69 1bf0A2 LYS 17 HD3 0.04 -0.02 -0.02 -0.04 1.68 1.64 1bf0A2 LYS 17 HE2 0.13 -0.01 -0.00 -0.04 2.99 3.07 1bf0A2 LYS 17 HE3 0.09 0.01 0.00 -0.04 2.99 3.05 1bf0A2 LYS 18 H -0.59 0.20 0.15 -0.55 8.42 7.63 1bf0A2 LYS 18 HA -0.24 0.15 0.47 -0.75 4.32 3.96 1bf0A2 LYS 18 HB2 -0.23 0.02 0.13 -0.04 1.87 1.75 1bf0A2 LYS 18 HB3 -0.25 0.08 -0.18 -0.04 1.79 1.40 1bf0A2 LYS 18 HG2 -1.37 -0.04 -0.16 -0.04 1.46 -0.16 1bf0A2 LYS 18 HG3 -0.52 0.08 -0.20 -0.04 1.46 0.78 1bf0A2 LYS 18 HD2 -0.04 0.00 -0.08 -0.04 1.69 1.54 1bf0A2 LYS 18 HD3 0.07 -0.01 -0.06 -0.04 1.68 1.64 1bf0A2 LYS 18 HE2 -0.08 0.02 0.00 -0.04 2.99 2.89 1bf0A2 LYS 18 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.94 1bf0A2 GLN 19 H -0.33 0.30 0.05 -0.55 8.47 7.95 1bf0A2 GLN 19 HA -0.30 0.19 0.52 -0.75 4.36 4.01 1bf0A2 GLN 19 HB2 -0.13 -0.00 0.01 -0.04 2.15 1.99 1bf0A2 GLN 19 HB3 -0.15 -0.01 -0.08 -0.04 2.02 1.74 1bf0A2 GLN 19 HG2 -0.12 -0.02 -0.11 -0.04 2.40 2.11 1bf0A2 GLN 19 HG3 -0.09 0.01 -0.10 -0.04 2.39 2.17 1bf0A2 GLN 19 HE21 -0.10 -0.04 -0.17 -0.04 6.97 6.61 1bf0A2 GLN 19 HE22 -0.10 0.05 -0.18 -0.04 7.69 7.41 1bf0A2 PHE 20 H -0.15 0.84 0.22 -0.55 8.34 8.70 1bf0A2 PHE 20 HA -0.02 0.10 0.72 -0.75 4.62 4.66 1bf0A2 PHE 20 HB2 0.08 -0.02 -0.00 -0.04 3.15 3.16 1bf0A2 PHE 20 HB3 0.03 0.03 0.04 -0.04 3.06 3.12 1bf0A2 PHE 20 HD2 -0.07 0.01 -0.12 -0.04 7.28 7.06 1bf0A2 PHE 20 HE2 -0.09 0.06 -0.08 -0.04 7.38 7.22 1bf0A2 PHE 20 HZ -0.05 0.01 -0.02 -0.04 7.32 7.22 1bf0A2 SER 21 H 0.12 0.13 0.15 -0.55 8.46 8.31 1bf0A2 SER 21 HA -0.04 0.01 0.37 -0.75 4.49 4.08 1bf0A2 SER 21 HB2 0.03 -0.04 0.15 -0.04 3.95 4.05 1bf0A2 SER 21 HB3 0.05 0.03 0.19 -0.04 3.93 4.16 1bf0A2 SER 22 H -0.13 0.32 0.38 -0.55 8.46 8.49 1bf0A2 SER 22 HA 0.08 0.32 0.82 -0.75 4.49 4.96 1bf0A2 SER 22 HB2 0.03 -0.08 -0.06 -0.04 3.95 3.80 1bf0A2 SER 22 HB3 -0.09 -0.07 -0.20 -0.04 3.93 3.53 1bf0A2 PHE 23 H 0.27 0.25 0.24 -0.55 8.34 8.55 1bf0A2 PHE 23 HA 0.24 0.12 0.58 -0.75 4.62 4.81 1bf0A2 PHE 23 HB2 0.25 -0.02 -0.15 -0.04 3.15 3.18 1bf0A2 PHE 23 HB3 0.23 -0.06 -0.20 -0.04 3.06 2.99 1bf0A2 PHE 23 HD2 0.08 0.02 -0.49 -0.04 7.28 6.85 1bf0A2 PHE 23 HE2 0.04 0.01 -0.09 -0.04 7.38 7.29 1bf0A2 PHE 23 HZ 0.03 0.00 -0.03 -0.04 7.32 7.28 1bf0A2 TYR 24 H 0.35 0.88 0.34 -0.55 8.29 9.30 1bf0A2 TYR 24 HA 0.16 0.16 0.82 -0.75 4.56 4.94 1bf0A2 TYR 24 HB2 -0.09 0.21 0.19 -0.04 3.06 3.33 1bf0A2 TYR 24 HB3 -0.13 -0.07 0.00 -0.04 2.98 2.74 1bf0A2 TYR 24 HD2 -0.03 0.10 -0.16 -0.04 7.15 7.02 1bf0A2 TYR 24 HE2 -0.05 0.01 -0.10 -0.04 6.85 6.67 1bf0A2 PHE 25 H 0.67 0.28 0.09 -0.55 8.34 8.82 1bf0A2 PHE 25 HA 0.07 0.08 0.66 -0.75 4.62 4.67 1bf0A2 PHE 25 HB2 0.23 -0.03 -0.09 -0.04 3.15 3.22 1bf0A2 PHE 25 HB3 0.31 0.03 -0.03 -0.04 3.06 3.33 1bf0A2 PHE 25 HD2 0.05 -0.05 -0.42 -0.04 7.28 6.82 1bf0A2 PHE 25 HE2 -0.01 -0.02 -0.23 -0.04 7.38 7.08 1bf0A2 PHE 25 HZ -0.10 0.20 -0.27 -0.04 7.32 7.11 1bf0A2 LYS 26 H -0.45 0.66 0.34 -0.55 8.42 8.42 1bf0A2 LYS 26 HA 0.14 0.15 0.76 -0.75 4.32 4.61 1bf0A2 LYS 26 HB2 -0.34 0.05 0.12 -0.04 1.87 1.66 1bf0A2 LYS 26 HB3 -0.17 -0.12 0.19 -0.04 1.79 1.65 1bf0A2 LYS 26 HG2 0.08 -0.12 0.04 -0.04 1.46 1.41 1bf0A2 LYS 26 HG3 0.13 0.08 0.07 -0.04 1.46 1.70 1bf0A2 LYS 26 HD2 0.07 0.04 -0.00 -0.04 1.69 1.76 1bf0A2 LYS 26 HD3 -0.09 0.01 0.01 -0.04 1.68 1.57 1bf0A2 LYS 26 HE2 0.00 0.05 -0.02 -0.04 2.99 2.98 1bf0A2 LYS 26 HE3 -0.02 -0.09 -0.04 -0.04 2.99 2.79 1bf0A2 TRP 27 H 0.48 0.40 0.21 -0.55 7.97 8.50 1bf0A2 TRP 27 HA 0.35 0.04 0.28 -0.75 4.62 4.54 1bf0A2 TRP 27 HB2 0.23 0.12 -0.19 -0.04 3.23 3.35 1bf0A2 TRP 27 HB3 0.17 -0.01 0.19 -0.04 3.23 3.54 1bf0A2 TRP 27 HD1 0.09 -0.02 -0.01 -0.04 7.22 7.24 1bf0A2 TRP 27 HE1 0.06 -0.01 -0.03 -0.04 10.20 10.18 1bf0A2 TRP 27 HE3 0.24 -0.03 -0.03 -0.04 7.59 7.73 1bf0A2 TRP 27 HZ2 0.05 -0.01 -0.02 -0.04 7.44 7.42 1bf0A2 TRP 27 HZ3 0.14 0.00 0.01 -0.04 7.13 7.25 1bf0A2 TRP 27 HH2 0.05 0.00 0.01 -0.04 7.19 7.21 1bf0A2 THR 28 H 0.01 0.04 -0.15 -0.55 8.28 7.63 1bf0A2 THR 28 HA -0.49 0.14 0.48 -0.75 4.39 3.77 1bf0A2 THR 28 HB -0.10 0.04 -0.01 -0.04 4.32 4.21 1bf0A2 THR 28 HG23 -0.11 0.01 0.00 -0.04 1.22 1.08 1bf0A2 ALA 29 H -0.10 0.06 -0.20 -0.55 8.40 7.62 1bf0A2 ALA 29 HA -0.10 0.13 0.62 -0.75 4.34 4.23 1bf0A2 ALA 29 HB3 -0.14 -0.01 0.04 -0.04 1.41 1.27 1bf0A2 LYS 30 H -0.13 0.43 0.03 -0.55 8.42 8.19 1bf0A2 LYS 30 HA 0.14 0.06 0.24 -0.75 4.32 4.00 1bf0A2 LYS 30 HB2 -0.03 0.05 -0.31 -0.04 1.87 1.54 1bf0A2 LYS 30 HB3 0.03 -0.01 0.21 -0.04 1.79 1.97 1bf0A2 LYS 30 HG2 0.14 -0.03 0.03 -0.04 1.46 1.56 1bf0A2 LYS 30 HG3 0.33 -0.02 0.08 -0.04 1.46 1.81 1bf0A2 LYS 30 HD2 0.35 -0.02 0.05 -0.04 1.69 2.03 1bf0A2 LYS 30 HD3 -0.08 0.08 -0.03 -0.04 1.68 1.61 1bf0A2 LYS 30 HE2 -0.08 0.01 0.03 -0.04 2.99 2.91 1bf0A2 LYS 30 HE3 0.09 -0.04 0.01 -0.04 2.99 3.02 1bf0A2 LYS 31 H -0.50 0.18 0.02 -0.55 8.42 7.56 1bf0A2 LYS 31 HA -0.54 0.11 0.44 -0.75 4.32 3.57 1bf0A2 LYS 31 HB2 -0.18 0.09 -0.30 -0.04 1.87 1.43 1bf0A2 LYS 31 HB3 -0.20 0.03 -0.09 -0.04 1.79 1.49 1bf0A2 LYS 31 HG2 -0.12 0.13 0.10 -0.04 1.46 1.53 1bf0A2 LYS 31 HG3 -0.11 0.02 -0.01 -0.04 1.46 1.33 1bf0A2 LYS 31 HD2 -0.12 0.10 0.08 -0.04 1.69 1.71 1bf0A2 LYS 31 HD3 -0.14 -0.11 0.09 -0.04 1.68 1.48 1bf0A2 LYS 31 HE2 -0.09 0.03 0.01 -0.04 2.99 2.90 1bf0A2 LYS 31 HE3 -0.08 0.04 0.01 -0.04 2.99 2.92 1bf0A2 CYS 32 H -0.25 0.15 0.08 -0.55 8.50 7.93 1bf0A2 CYS 32 HA -0.18 0.22 0.65 -0.75 4.58 4.51 1bf0A2 CYS 32 HB2 -0.10 -0.01 0.06 -0.04 2.97 2.89 1bf0A2 CYS 32 HB3 0.12 0.01 -0.16 -0.04 2.97 2.89 1bf0A2 LEU 33 H -0.26 0.72 0.39 -0.55 8.37 8.67 1bf0A2 LEU 33 HA -0.00 0.19 0.81 -0.75 4.35 4.59 1bf0A2 LEU 33 HB2 -0.64 -0.05 0.01 -0.04 1.64 0.93 1bf0A2 LEU 33 HB3 -0.08 0.09 0.03 -0.04 1.64 1.63 1bf0A2 LEU 33 HG -0.43 -0.04 -0.02 -0.04 1.64 1.12 1bf0A2 LEU 33 HD13 -0.10 0.00 -0.03 -0.04 0.93 0.76 1bf0A2 LEU 33 HD23 -0.12 0.01 -0.19 -0.04 0.89 0.55 1bf0A2 PRO 34 HA -0.24 0.10 0.75 -0.51 4.44 4.54 1bf0A2 PRO 34 HB2 -0.21 0.04 0.01 -0.04 2.28 2.08 1bf0A2 PRO 34 HB3 -0.51 0.02 0.11 -0.04 2.02 1.60 1bf0A2 PRO 34 HG2 0.01 0.02 0.15 -0.04 2.03 2.17 1bf0A2 PRO 34 HG3 0.03 0.03 0.09 -0.04 2.03 2.14 1bf0A2 PRO 34 HD2 0.04 0.08 0.24 -0.04 3.68 4.01 1bf0A2 PRO 34 HD3 0.12 0.17 0.22 -0.04 3.65 4.13 1bf0A2 PHE 35 H 0.18 0.35 0.07 -0.55 8.34 8.37 1bf0A2 PHE 35 HA 0.02 0.12 0.41 -0.75 4.62 4.42 1bf0A2 PHE 35 HB2 0.05 -0.01 0.10 -0.04 3.15 3.25 1bf0A2 PHE 35 HB3 0.22 0.02 -0.20 -0.04 3.06 3.06 1bf0A2 PHE 35 HD2 0.09 -0.08 -0.14 -0.04 7.28 7.10 1bf0A2 PHE 35 HE2 -0.01 -0.04 -0.31 -0.04 7.38 6.98 1bf0A2 PHE 35 HZ -0.04 -0.04 -0.12 -0.04 7.32 7.07 1bf0A2 LEU 36 H -0.37 0.19 0.13 -0.55 8.37 7.77 1bf0A2 LEU 36 HA -0.27 0.15 0.90 -0.75 4.35 4.37 1bf0A2 LEU 36 HB2 -0.16 -0.03 -0.08 -0.04 1.64 1.33 1bf0A2 LEU 36 HB3 -0.14 0.01 -0.18 -0.04 1.64 1.30 1bf0A2 LEU 36 HG -0.11 -0.02 -0.40 -0.04 1.64 1.07 1bf0A2 LEU 36 HD13 -0.06 -0.00 -0.10 -0.04 0.93 0.73 1bf0A2 LEU 36 HD23 -0.06 0.01 -0.34 -0.04 0.89 0.46 1bf0A2 PHE 37 H -0.01 0.74 0.26 -0.55 8.34 8.78 1bf0A2 PHE 37 HA -0.22 0.19 0.87 -0.75 4.62 4.71 1bf0A2 PHE 37 HB2 -0.17 0.02 -0.17 -0.04 3.15 2.79 1bf0A2 PHE 37 HB3 0.03 0.03 0.01 -0.04 3.06 3.08 1bf0A2 PHE 37 HD2 0.07 0.08 -0.03 -0.04 7.28 7.36 1bf0A2 PHE 37 HE2 0.05 -0.06 -0.10 -0.04 7.38 7.23 1bf0A2 PHE 37 HZ 0.06 0.21 -0.01 -0.04 7.32 7.54 1bf0A2 SER 38 H -0.21 0.73 0.28 -0.55 8.46 8.70 1bf0A2 SER 38 HA -0.38 0.27 0.89 -0.75 4.49 4.51 1bf0A2 SER 38 HB2 -0.17 0.15 -0.11 -0.04 3.95 3.78 1bf0A2 SER 38 HB3 -0.18 -0.08 0.01 -0.04 3.93 3.64 1bf0A2 GLY 39 H -1.34 0.15 -0.10 -0.55 8.43 6.58 1bf0A2 GLY 39 HA2 -1.31 0.07 0.26 -0.51 4.01 2.51 1bf0A2 GLY 39 HA3 -0.25 0.16 0.63 -0.51 4.01 4.04 1bf0A2 CYS 40 H -0.16 0.15 -0.16 -0.55 8.50 7.78 1bf0A2 CYS 40 HA 0.00 0.20 0.76 -0.75 4.58 4.78 1bf0A2 CYS 40 HB2 -0.03 0.01 0.04 -0.04 2.97 2.95 1bf0A2 CYS 40 HB3 -0.01 0.07 0.04 -0.04 2.97 3.04 1bf0A2 GLY 41 H 0.05 0.36 0.01 -0.55 8.43 8.30 1bf0A2 GLY 41 HA2 0.03 0.05 0.34 -0.51 4.01 3.92 1bf0A2 GLY 41 HA3 0.02 -0.01 0.64 -0.51 4.01 4.16 1bf0A2 GLY 42 H 0.19 0.05 -0.40 -0.55 8.43 7.72 1bf0A2 GLY 42 HA2 0.16 0.14 0.62 -0.51 4.01 4.42 1bf0A2 GLY 42 HA3 0.42 0.10 0.21 -0.51 4.01 4.23 1bf0A2 ASN 43 H 0.11 0.07 0.03 -0.55 8.53 8.20 1bf0A2 ASN 43 HA 0.11 0.20 0.75 -0.75 4.76 5.08 1bf0A2 ASN 43 HB2 0.02 0.02 0.06 -0.04 2.88 2.94 1bf0A2 ASN 43 HB3 0.05 0.10 -0.18 -0.04 2.79 2.72 1bf0A2 ASN 43 HD21 0.05 -0.08 -0.06 -0.04 7.03 6.90 1bf0A2 ASN 43 HD22 0.03 0.35 0.07 -0.04 7.74 8.15 1bf0A2 ALA 44 H 0.07 0.15 0.12 -0.55 8.40 8.19 1bf0A2 ALA 44 HA -0.03 0.20 0.74 -0.75 4.34 4.49 1bf0A2 ALA 44 HB3 0.23 0.04 -0.02 -0.04 1.41 1.61 1bf0A2 ASN 45 H 0.01 0.09 -0.01 -0.55 8.53 8.07 1bf0A2 ASN 45 HA 0.05 0.13 0.73 -0.75 4.76 4.93 1bf0A2 ASN 45 HB2 0.24 0.01 0.05 -0.04 2.88 3.14 1bf0A2 ASN 45 HB3 0.05 -0.02 0.03 -0.04 2.79 2.82 1bf0A2 ASN 45 HD21 0.20 0.51 0.12 -0.04 7.03 7.83 1bf0A2 ASN 45 HD22 0.40 0.15 0.17 -0.04 7.74 8.42 1bf0A2 ARG 46 H -0.51 0.37 -0.57 -0.55 8.46 7.20 1bf0A2 ARG 46 HA -0.38 0.22 0.70 -0.75 4.34 4.12 1bf0A2 ARG 46 HB2 -0.03 0.00 -0.11 -0.04 1.90 1.73 1bf0A2 ARG 46 HB3 0.13 0.04 -0.23 -0.04 1.80 1.70 1bf0A2 ARG 46 HG2 -0.60 0.04 -0.08 -0.04 1.67 0.99 1bf0A2 ARG 46 HG3 -1.02 -0.01 -0.15 -0.04 1.67 0.45 1bf0A2 ARG 46 HD2 -0.27 -0.26 -0.36 -0.04 3.22 2.29 1bf0A2 ARG 46 HD3 -0.85 0.23 -0.31 -0.04 3.22 2.25 1bf0A2 PHE 47 H -0.09 0.73 0.26 -0.55 8.34 8.68 1bf0A2 PHE 47 HA 0.06 0.10 0.68 -0.75 4.62 4.70 1bf0A2 PHE 47 HB2 0.21 0.03 0.01 -0.04 3.15 3.36 1bf0A2 PHE 47 HB3 0.06 -0.13 -0.21 -0.04 3.06 2.73 1bf0A2 PHE 47 HD2 0.11 0.02 -0.29 -0.04 7.28 7.08 1bf0A2 PHE 47 HE2 0.11 -0.02 -0.05 -0.04 7.38 7.39 1bf0A2 PHE 47 HZ 0.13 -0.00 -0.06 -0.04 7.32 7.35 1bf0A2 GLN 48 H 0.18 0.14 0.15 -0.55 8.47 8.40 1bf0A2 GLN 48 HA 0.12 0.18 0.36 -0.75 4.36 4.25 1bf0A2 GLN 48 HB2 0.08 -0.05 0.10 -0.04 2.15 2.24 1bf0A2 GLN 48 HB3 0.06 0.03 0.07 -0.04 2.02 2.14 1bf0A2 GLN 48 HG2 0.04 0.00 0.03 -0.04 2.40 2.43 1bf0A2 GLN 48 HG3 0.04 0.03 -0.03 -0.04 2.39 2.40 1bf0A2 GLN 48 HE21 -0.03 -0.03 -0.07 -0.04 6.97 6.80 1bf0A2 GLN 48 HE22 0.02 0.32 0.18 -0.04 7.69 8.17 1bf0A2 THR 49 H 0.16 0.14 -0.06 -0.55 8.28 7.98 1bf0A2 THR 49 HA 0.25 0.18 0.45 -0.75 4.39 4.52 1bf0A2 THR 49 HB 0.04 0.05 0.07 -0.04 4.32 4.43 1bf0A2 THR 49 HG23 0.08 0.04 -0.04 -0.04 1.22 1.26 1bf0A2 ILE 50 H -0.06 0.22 0.09 -0.55 8.25 7.96 1bf0A2 ILE 50 HA -0.32 -0.03 0.66 -0.75 4.18 3.74 1bf0A2 ILE 50 HB -1.00 0.07 0.05 -0.04 1.89 0.97 1bf0A2 ILE 50 HG12 -0.39 -0.06 0.03 -0.04 1.49 1.03 1bf0A2 ILE 50 HG13 -0.87 -0.03 -0.02 -0.04 1.21 0.25 1bf0A2 ILE 50 HG23 -0.20 0.02 -0.02 -0.04 0.93 0.68 1bf0A2 ILE 50 HD13 -0.61 0.04 -0.02 -0.04 0.88 0.24 1bf0A2 GLY 51 H -0.20 0.01 0.04 -0.55 8.43 7.73 1bf0A2 GLY 51 HA2 -0.15 0.05 0.41 -0.51 4.01 3.81 1bf0A2 GLY 51 HA3 -0.11 0.28 0.62 -0.51 4.01 4.29 1bf0A2 GLU 52 H -0.09 0.35 -0.33 -0.55 8.60 7.98 1bf0A2 GLU 52 HA -0.18 0.19 0.41 -0.75 4.29 3.95 1bf0A2 GLU 52 HB2 -0.02 0.03 0.01 -0.04 2.09 2.07 1bf0A2 GLU 52 HB3 0.06 0.10 0.08 -0.04 1.99 2.19 1bf0A2 GLU 52 HG2 0.09 -0.04 0.07 -0.04 2.34 2.42 1bf0A2 GLU 52 HG3 0.18 0.00 -0.02 -0.04 2.34 2.47 1bf0A2 CYS 53 H -0.24 -0.01 -0.15 -0.55 8.50 7.55 1bf0A2 CYS 53 HA -2.01 0.17 0.35 -0.75 4.58 2.34 1bf0A2 CYS 53 HB2 0.13 0.09 -0.11 -0.04 2.97 3.03 1bf0A2 CYS 53 HB3 -0.14 -0.13 -0.04 -0.04 2.97 2.62 1bf0A2 ARG 54 H -0.30 -0.08 -0.23 -0.55 8.46 7.31 1bf0A2 ARG 54 HA -0.29 0.10 0.37 -0.75 4.34 3.77 1bf0A2 ARG 54 HB2 -0.21 -0.02 0.07 -0.04 1.90 1.70 1bf0A2 ARG 54 HB3 -0.21 0.08 -0.01 -0.04 1.80 1.63 1bf0A2 ARG 54 HG2 -0.08 0.11 -0.06 -0.04 1.67 1.60 1bf0A2 ARG 54 HG3 -0.14 -0.13 -0.07 -0.04 1.67 1.29 1bf0A2 ARG 54 HD2 -0.13 0.09 -0.02 -0.04 3.22 3.12 1bf0A2 ARG 54 HD3 -0.13 0.04 -0.02 -0.04 3.22 3.07 1bf0A2 LYS 55 H -0.32 0.41 -0.11 -0.55 8.42 7.85 1bf0A2 LYS 55 HA -0.30 0.13 0.53 -0.75 4.32 3.92 1bf0A2 LYS 55 HB2 -0.19 0.01 0.12 -0.04 1.87 1.77 1bf0A2 LYS 55 HB3 -0.22 -0.00 0.18 -0.04 1.79 1.70 1bf0A2 LYS 55 HG2 -0.18 0.00 0.09 -0.04 1.46 1.34 1bf0A2 LYS 55 HG3 -0.15 -0.02 0.04 -0.04 1.46 1.29 1bf0A2 LYS 55 HD2 -0.10 -0.03 0.01 -0.04 1.69 1.53 1bf0A2 LYS 55 HD3 -0.12 -0.01 0.03 -0.04 1.68 1.54 1bf0A2 LYS 55 HE2 -0.08 0.01 0.02 -0.04 2.99 2.90 1bf0A2 LYS 55 HE3 -0.07 -0.01 0.00 -0.04 2.99 2.88 1bf0A2 LYS 56 H -0.55 0.27 -0.47 -0.55 8.42 7.11 1bf0A2 LYS 56 HA -0.76 0.05 0.44 -0.75 4.32 3.29 1bf0A2 LYS 56 HB2 -0.95 0.09 -0.19 -0.04 1.87 0.77 1bf0A2 LYS 56 HB3 -1.66 -0.13 -0.02 -0.04 1.79 -0.06 1bf0A2 LYS 56 HG2 -1.34 -0.06 0.21 -0.04 1.46 0.23 1bf0A2 LYS 56 HG3 -0.66 0.24 -0.01 -0.04 1.46 0.98 1bf0A2 LYS 56 HD2 -0.58 -0.07 0.05 -0.04 1.69 1.05 1bf0A2 LYS 56 HD3 -0.64 -0.04 0.07 -0.04 1.68 1.04 1bf0A2 LYS 56 HE2 -0.18 -0.01 0.05 -0.04 2.99 2.81 1bf0A2 LYS 56 HE3 -0.21 0.13 0.01 -0.04 2.99 2.87 1bf0A2 CYS 57 H -0.71 0.24 -0.02 -0.55 8.50 7.47 1bf0A2 CYS 57 HA -0.25 0.14 0.75 -0.75 4.58 4.47 1bf0A2 CYS 57 HB2 -1.39 0.21 0.04 -0.04 2.97 1.78 1bf0A2 CYS 57 HB3 -2.31 0.02 0.04 -0.04 2.97 0.69 1bf0A2 LEU 58 H -1.00 0.38 0.25 -0.55 8.37 7.44 1bf0A2 LEU 58 HA -1.55 0.23 0.71 -0.75 4.35 2.99 1bf0A2 LEU 58 HB2 -0.38 -0.13 -0.01 -0.04 1.64 1.08 1bf0A2 LEU 58 HB3 -0.30 0.02 0.01 -0.04 1.64 1.33 1bf0A2 LEU 58 HG -0.13 -0.01 -0.32 -0.04 1.64 1.14 1bf0A2 LEU 58 HD13 -0.01 -0.00 -0.01 -0.04 0.93 0.87 1bf0A2 LEU 58 HD23 -0.06 0.07 0.10 -0.04 0.89 0.97 1bf0A2 GLY 59 H -0.91 -0.02 0.07 -0.55 8.43 7.02 1bf0A2 GLY 59 HA2 -0.15 -0.03 0.30 -0.51 4.01 3.62 1bf0A2 GLY 59 HA3 0.01 0.13 0.51 -0.51 4.01 4.15 1bf0A2 LYS 60 H -0.25 0.41 -0.11 -0.55 8.42 7.92 1bf0A2 LYS 60 HA -0.10 0.17 0.29 -0.75 4.32 3.93 1bf0A2 LYS 60 HB2 -0.12 -0.01 -0.03 -0.04 1.87 1.67 1bf0A2 LYS 60 HB3 -0.12 0.18 -0.18 -0.04 1.79 1.63 1bf0A2 LYS 60 HG2 -0.27 0.02 -0.46 -0.04 1.46 0.71 1bf0A2 LYS 60 HG3 -0.24 -0.14 -0.20 -0.04 1.46 0.84 1bf0A2 LYS 60 HD2 -0.16 -0.04 -0.07 -0.04 1.69 1.38 1bf0A2 LYS 60 HD3 -0.14 -0.05 -0.06 -0.04 1.68 1.39 1bf0A2 LYS 60 HE2 -0.09 -0.01 -0.04 -0.04 2.99 2.80 1bf0A2 LYS 60 HE3 -0.09 0.02 -0.06 -0.04 2.99 2.81